Theoretical study of the adsorption of the 6-trifluoracetoxy-norbornadiene molecule on the Si (001) surface

Full text: There is currently considerable interest in the chemisorption of organic molecules on silicon surfaces. Here we report the results of theoretical studies using the Gaussian03 and VASP software packages of the interaction of the 6-trifluoracetoxy-norbornadiene molecule (C6H6CHOCOCF3) with the Si(001) surface. The lowest energy structure corresponds to the carbon atoms of the norbornadiene base (C6H6CH) bonding directly to the silicon dimer dangling bonds with the C=C bonds of the molecule oriented perpendicular to the silicon dimer bonds. The energetics and bonding characteristics associated with the chemisorption of this molecule on the Si(001) surface will be compared with those of other similar molecules reported in the literature. Copyright (2005) Australian Institute of Physics